CYP1A1-IN-1

CAT: 0931-T211255-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T211255-01Size:10 mg

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CAS Number

3065926-17-9

Target

Antibacterial, Cytochromes P450

Related Pathways

Metabolism, Microbiology/Virology

Bioactivity

CYP1A1-IN-1 (Compound 47) is a small molecule inhibitor of cytochrome P450 1A1 (CYP1A1) . It reduces the bacterial load of methicillin-resistant Staphylococcus aureus (MRSA) and Acinetobacter baumannii by enhancing macrophage phagocytosis. CYP1A1-IN-1 shows potential for research in sepsis caused by multi-drug resistant (MDR) bacteria.

Smiles

CN1C=2C(N(C)C1=O)=CC=C(C(/C=C/C3=C(C#C)C=CC=C3)=O)C2

Molecular Formula

C20H16N2O2

Molecular Weight

316.35

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

5-[(E)-3-(2-ethynylphenyl)prop-2-enoyl]-1,3-dimethylbenzimidazol-2-one

CAS Number	3065926-17-9
PubChem CID	178203359
IUPAC Name	5-[(E)-3-(2-ethynylphenyl)prop-2-enoyl]-1,3-dimethylbenzimidazol-2-one
Molecular Formula	C20H16N2O2
Molecular Weight	316.4
XLogP	2.9
Topological Polar Surface Area	40.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	588

SMILES

CN1C2=C(C=C(C=C2)C(=O)/C=C/C3=CC=CC=C3C#C)N(C1=O)C

InChI

InChI=1S/C20H16N2O2/c1-4-14-7-5-6-8-15(14)10-12-19(23)16-9-11-17-18(13-16)22(3)20(24)21(17)2/h1,5-13H,2-3H3/b12-10+

InChIKey

HPTNMIXNZZCYCE-ZRDIBKRKSA-N

Chemical Structure

2D Structure

CAS: 3065926-17-9

CID: 178203359

Formula: C20H16N2O2

MW: 316.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	316.4
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	316.121177757
Monoisotopic Mass	316.121177757
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	588
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CYP1A1-IN-1

Chemical Information

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